(3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C16H25FO3 — CID 57316851

IUPAC(3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@H](F)CCC(=O)[C@@H]1C(=O)O[C@H]2C[C@H](C)C[C@H]12
InChIInChI=1S/C16H25FO3/c1-3-4-5-11(17)6-7-13(18)15-12-8-10(2)9-14(12)20-16(15)19/h10-12,14-15H,3-9H2,1-2H3/t10-,11+,12+,14+,15-/m1/s1
InChIKeyGQYKVTDEYNGUSX-FUQNVFFISA-N
MW284.37 g/mol
LogP3.45
Rot. Bonds7

About (3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57316851) has the molecular formula C16H25FO3 and a molecular weight of 284.37 g/mol. Its IUPAC name is (3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID57316851
Molecular FormulaC16H25FO3
Molecular Weight284.37 g/mol
Exact Mass284.18
IUPAC Name(3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@H](F)CCC(=O)[C@@H]1C(=O)O[C@H]2C[C@H](C)C[C@H]12
InChIInChI=1S/C16H25FO3/c1-3-4-5-11(17)6-7-13(18)15-12-8-10(2)9-14(12)20-16(15)19/h10-12,14-15H,3-9H2,1-2H3/t10-,11+,12+,14+,15-/m1/s1
InChIKeyGQYKVTDEYNGUSX-FUQNVFFISA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57316851) is (3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCC[C@H](F)CCC(=O)[C@@H]1C(=O)O[C@H]2C[C@H](C)C[C@H]12.
What is the InChIKey of (3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is GQYKVTDEYNGUSX-FUQNVFFISA-N. The full InChI is InChI=1S/C16H25FO3/c1-3-4-5-11(17)6-7-13(18)15-12-8-10(2)9-14(12)20-16(15)19/h10-12,14-15H,3-9H2,1-2H3/t10-,11+,12+,14+,15-/m1/s1.
What are the key properties of (3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 284.37 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5R,6aS)-3-[(4S)-4-fluorooctanoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57316851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).